CID 507055

(4r)-5-[[(1s)-1-[[(1s,2s)-1-[[(1s)-2-[[(1s)-1-carboxybut-3-enyl]amino]-1-(cyclohexylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-4-[(4-hydroxy-4-oxo-butanoyl)amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C35H57N5O11
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC=C)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C35H57N5O11/c1-6-11-24(35(50)51)37-32(47)26(19-22-12-9-8-10-13-22)39-34(49)30(21(5)7-2)40-33(48)25(18-20(3)4)38-31(46)23(14-16-28(42)43)36-27(41)15-17-29(44)45/h6,20-26,30H,1,7-19H2,2-5H3,(H,36,41)(H,37,47)(H,38,46)(H,39,49)(H,40,48)(H,42,43)(H,44,45)(H,50,51)/t21-,23+,24-,25-,26-,30-/m0/s1
InChIKey
SEKIJVXCCSGKCJ-AJSSQJHRSA-N
Compound name
(4R)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxybut-3-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

723.40546 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.41274 255.9
[M+Na]+ 746.39468 252.0
[M-H]- 722.39818 259.8
[M+NH4]+ 741.43928 260.3
[M+K]+ 762.36862 247.0
[M+H-H2O]+ 706.40272 234.6
[M+HCOO]- 768.40366 216.5
[M+CH3COO]- 782.41931 294.2
[M+Na-2H]- 744.38013 292.2
[M]+ 723.40491 288.0
[M]- 723.40601 288.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.